# Example: Boron nitride optimization under external stress¶

Download ExternalStress_BN.run

#!/bin/sh

# Some (fairly arbitrary) external stress in atomic units:
external_stress='0.001 0.0003 -0.0007 0.0005 0.0004 0.001'

# The external stress applied here will result in pretty large deformations.
# Since the external stress energy term becomes more and more approximate the
# larger the deformation from the initial cell is, after the first optimization,
# one should run a second geometry optimization starting from the converged
# results of the first one.

# It is always good practice to validate the optimization under external stress
# by computing the stress tensor of the final optimized geometry: the stress
# tensor at the optimized geometry should match the external stress applied during
# the optimization, but with reversed signs.

AMS_JOBNAME=first_go $ADFBIN/ams << eor Task GeometryOptimization System Atoms B 0.0 0.0 0.0 N 0.905 0.905 0.905 End Lattice 0.0 1.81 1.81 1.81 0.0 1.81 1.81 1.81 0.0 End SuperCell 2 2 2 End GeometryOptimization OptimizeLattice Yes # The convergence threshold should be samller than the applied external stress: Convergence Gradients=1.0E-4 Method FIRE End # We want the external stress to break the symmetry: UseSymmetry No EngineAddons ExternalStress StressTensorVoigt$external_stress
End
End

Engine UFF
EndEngine
eor

# The second geometry optimization starting from the results of the first one:

AMS_JOBNAME=second_go $ADFBIN/ams << eor Task GeometryOptimization LoadSystem File first_go.results/ams.rkf End GeometryOptimization OptimizeLattice Yes Convergence Gradients=1.0E-5 Method FIRE End UseSymmetry No EngineAddons ExternalStress StressTensorVoigt$external_stress
End
End

LoadEngine first_go.results/uff.rkf
eor

# In the final calculation we simply compute the stress tensor of the final
# geometry, which should be the opposite of the external stress tensor applied
# during the optimization.

AMS_JOBNAME=sp $ADFBIN/ams << eor Task SinglePoint LoadSystem File second_go.results/ams.rkf End UseSymmetry No Properties StressTensor=Yes LoadEngine first_go.results/uff.rkf eor echo "Applied external stress tensor (order: xx,yy,zz,yz,xz,xy):" echo$external_stress
echo "Resulting final stress tensor:"
\$ADFBIN/adfreport sp.results/uff.rkf -r "AMSResults%StressTensor#12.6f##3"